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PUBCHEM-ZINC03703933

 MMsINC code: MMs03050249
Type: Ionized
Formula: C18H24NO2S+
SMILES:   s1c(ccc1C)C1[NH2+]CCc2c1cc(OCC)c(OCC)c2
InChI:   InChI=1/C18H23NO2S/c1-4-20-15-10-13-8-9-19-18(17-7-6-12(3)22-17)14(13)11-16(15)21-5-2/h6-7,10-11,18-19H,4-5,8-9H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -3.928  SlogP: 3.15829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142663  Sterimol/B1: 3.33301  Sterimol/B2: 4.74675  Sterimol/B3: 6.0758
  Sterimol/B4: 6.75966  Sterimol/L: 15.1432 
 
 Surface and Volume Properties
  Accessible surface: 604.002  Positive charged surface: 442.196  Negative charged surface: 161.806  Volume: 321.75
  Hydrophobic surface: 515.934  Hydrophilic surface: 88.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03050248
PUBCHEM-ZINC03703933